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COMGENEX-ZINC06722561

 MMsINC code: MMs01193213
Type: Neutral
Formula: C25H34FN3O2
SMILES:   Fc1cc(ccc1)C(=O)N(Cc1cc(NC(=O)CC(C)C)ccc1N(C)C)C(CC)C
InChI:   InChI=1/C25H34FN3O2/c1-7-18(4)29(25(31)19-9-8-10-21(26)14-19)16-20-15-22(11-12-23(20)28(5)6)27-24(30)13-17(2)3/h8-12,14-15,17-18H,7,13,16H2,1-6H3,(H,27,30)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=403.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.564 g/mol  logS: -5.71316  SlogP: 5.5836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160151  Sterimol/B1: 3.27229  Sterimol/B2: 4.0205  Sterimol/B3: 5.96931
  Sterimol/B4: 8.14293  Sterimol/L: 16.1949 
 
 Surface and Volume Properties
  Accessible surface: 672.073  Positive charged surface: 470.446  Negative charged surface: 201.627  Volume: 423.625
  Hydrophobic surface: 547.68  Hydrophilic surface: 124.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.